[2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium

C33H34IN6O9P — CID 140641316

IUPAC[2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium
SMILESCCCOC(=O)[C@@H](/N=[P+](/[O-])Oc1c(OC[C@H]2O[C@@H](n3c(I)nc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C33H34IN6O9P/c1-4-16-46-29(42)23(19-11-6-5-7-12-19)39-50(44)49-25-20-13-9-8-10-18(20)14-15-21(25)47-17-22-26(41)33(2,43)30(48-22)40-27-24(36-31(40)34)28(45-3)38-32(35)37-27/h5-15,22-23,26,30,41,43H,4,16-17H2,1-3H3,(H2,35,37,38)/t22-,23+,26-,30-,33-/m1/s1
InChIKeyPGHYWDNJIYPWLV-NJENKWJCSA-N
MW816.55 g/mol
LogP4.19
Rot. Bonds12

About [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium

[2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium (PubChem CID 140641316) has the molecular formula C33H34IN6O9P and a molecular weight of 816.55 g/mol. Its IUPAC name is [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium.

Molecular Properties

Compound Name[2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium
PubChem CID140641316
Molecular FormulaC33H34IN6O9P
Molecular Weight816.55 g/mol
Exact Mass816.12
IUPAC Name[2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium
SMILESCCCOC(=O)[C@@H](/N=[P+](/[O-])Oc1c(OC[C@H]2O[C@@H](n3c(I)nc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C33H34IN6O9P/c1-4-16-46-29(42)23(19-11-6-5-7-12-19)39-50(44)49-25-20-13-9-8-10-18(20)14-15-21(25)47-17-22-26(41)33(2,43)30(48-22)40-27-24(36-31(40)34)28(45-3)38-32(35)37-27/h5-15,22-23,26,30,41,43H,4,16-17H2,1-3H3,(H2,35,37,38)/t22-,23+,26-,30-,33-/m1/s1
InChIKeyPGHYWDNJIYPWLV-NJENKWJCSA-N
XLogP4.19
TPSA208.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium?
The IUPAC name of [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium (CID 140641316) is [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium.
What is the SMILES notation for [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium?
The canonical SMILES for [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium is CCCOC(=O)[C@@H](/N=[P+](/[O-])Oc1c(OC[C@H]2O[C@@H](n3c(I)nc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O)ccc2ccccc12)c1ccccc1.
What is the InChIKey of [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium?
The InChIKey is PGHYWDNJIYPWLV-NJENKWJCSA-N. The full InChI is InChI=1S/C33H34IN6O9P/c1-4-16-46-29(42)23(19-11-6-5-7-12-19)39-50(44)49-25-20-13-9-8-10-18(20)14-15-21(25)47-17-22-26(41)33(2,43)30(48-22)40-27-24(36-31(40)34)28(45-3)38-32(35)37-27/h5-15,22-23,26,30,41,43H,4,16-17H2,1-3H3,(H2,35,37,38)/t22-,23+,26-,30-,33-/m1/s1.
What are the key properties of [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium?
[2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium has a molecular weight of 816.55 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(1S)-2-oxo-1-phenyl-2-propoxyethyl]iminophosphanium is sourced from PubChem (CID 140641316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).